LAMMPS (09 Jan 2020)
# 2d Lennard-Jones melt and subsequent energy minimization

units		lj
dimension	2
atom_style	atomic

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box block 0 20 0 20 -0.1 0.1
create_box	1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 800 atoms
  create_atoms CPU = 0.000356 secs
mass		1 1.0

velocity	all create 5.0 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_modify	shift yes

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
fix		2 all enforce2d

#dump		1 all atom 100 dump.min

#dump		2 all image 50 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 50 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

thermo		100

run		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            5    -2.461717            0     2.532033    5.0190509 
     100    3.2788864  -0.74311698            0    2.5316708    15.912832 
     200    3.3041082  -0.77000277            0    2.5299752    15.602653 
     300    3.3840228  -0.84859211            0    2.5312006    15.188203 
     400    3.3916063  -0.85694601            0    2.5304208    15.383853 
     500    3.3136052  -0.77935263            0    2.5301106    15.833296 
     600    3.3888915  -0.85213743            0     2.532518    15.162759 
     700    3.2123675  -0.67642318            0    2.5319289    16.310565 
     800    3.3016275  -0.76569171            0    2.5318087    15.639335 
     900    3.4639203  -0.92788002            0    2.5317104    14.765912 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
Loop time of 0.149746 on 1 procs for 1000 steps with 800 atoms

Performance: 2884885.072 tau/day, 6677.975 timesteps/s
98.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.091667   | 0.091667   | 0.091667   |   0.0 | 61.21
Neigh   | 0.041479   | 0.041479   | 0.041479   |   0.0 | 27.70
Comm    | 0.003516   | 0.003516   | 0.003516   |   0.0 |  2.35
Output  | 0.0002     | 0.0002     | 0.0002     |   0.0 |  0.13
Modify  | 0.009484   | 0.009484   | 0.009484   |   0.0 |  6.33
Other   |            | 0.0034     |            |       |  2.27

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify	delay 0 every 1 check yes

#dump_modify	1 every 25

thermo		50
min_style	fire
min_modify      integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5                 dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99                 vdfmax 100000 halfstepback no initialdelay no
minimize	0.0 1.0e-6 10000 10000
  Parameters for fire: 
    dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin    integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol 
     0.1         5    1.1      0.5    0.1        0.99   10    0 eulerexplicit           no 
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
Step Temp E_pair E_mol TotEng Press 
    1000            0  -0.79078181            0  -0.79078181     12.79527 
    1050   0.13353902   -2.5912638            0   -2.4578917    0.5692337 
    1100 0.0089379263   -2.6989463            0   -2.6900196  -0.32199212 
    1150 0.0046843921    -2.759845            0   -2.7551664   -0.7652834 
    1200  0.002846537    -2.789411            0   -2.7865681  -0.96589949 
    1250 0.0010217747   -2.8074831            0   -2.8064626   -1.0829009 
    1300 0.0053781523   -2.8242492            0   -2.8188778   -1.1318106 
    1350 0.00023994777   -2.8341342            0   -2.8338945    -1.163692 
    1400 0.0017009757    -2.840995            0   -2.8392962     -1.16188 
    1450 0.00056400841   -2.8453557            0   -2.8447924   -1.1520067 
    1500 0.00077934345   -2.8479194            0    -2.847141    -1.154398 
    1550 0.00036611219   -2.8514157            0   -2.8510501    -1.172244 
    1600 8.9292311e-06   -2.8527434            0   -2.8527345   -1.1747761 
    1650 1.5128835e-06   -2.8542463            0   -2.8542448   -1.1844146 
    1700 3.204798e-06    -2.855907            0   -2.8559038   -1.1947962 
    1750 0.00074224769   -2.8571164            0   -2.8563751   -1.1985933 
    1800 0.00019536702   -2.8588894            0   -2.8586943   -1.2088321 
    1850 9.7569763e-05   -2.8594962            0   -2.8593988   -1.2118745 
    1900 5.7320544e-05   -2.8602172            0     -2.86016   -1.2102157 
    1950 4.5526736e-05   -2.8607722            0   -2.8607267   -1.2106069 
    2000 2.723482e-05   -2.8615425            0   -2.8615153   -1.2116304 
    2050 0.00058266182    -2.862351            0   -2.8617691   -1.2144959 
    2100 6.500145e-05   -2.8634861            0   -2.8634212   -1.2196925 
    2150 7.018255e-05   -2.8659666            0   -2.8658965   -1.2281308 
    2200 2.7358137e-05   -2.8670193            0    -2.866992   -1.2249437 
    2250 4.0619564e-05   -2.8677954            0   -2.8677549   -1.2264181 
    2300 0.00037079927    -2.869037            0   -2.8686666   -1.2228396 
    2350 1.7039984e-05   -2.8697054            0   -2.8696884   -1.2193694 
    2400 1.1706376e-05   -2.8704557            0    -2.870444   -1.2151924 
    2450 1.569166e-05   -2.8710048            0   -2.8709891   -1.2116495 
    2500 1.0764974e-05   -2.8713737            0   -2.8713629   -1.2095378 
    2550 0.00020637438   -2.8718339            0   -2.8716277   -1.2073921 
    2600 1.3281629e-05   -2.8721042            0   -2.8720909   -1.2072822 
    2650 1.6997328e-05   -2.8725439            0   -2.8725269   -1.2078205 
    2700 0.00024308504   -2.8734078            0    -2.873165   -1.2083205 
    2750 1.9325652e-05   -2.8742725            0   -2.8742532   -1.2086037 
    2800 0.00041115503   -2.8753309            0   -2.8749202   -1.2099241 
    2850 0.00016124812   -2.8763004            0   -2.8761394   -1.2100234 
    2900 0.00010261801   -2.8769077            0   -2.8768052   -1.2095838 
    2950 8.5284152e-05   -2.8773786            0   -2.8772935     -1.20663 
    3000 3.6509277e-07   -2.8779105            0   -2.8779102   -1.2054539 
    3050 0.00043346474   -2.8786802            0   -2.8782473   -1.2002574 
    3100 5.5020715e-05   -2.8790024            0   -2.8789474   -1.1951741 
    3150 2.1984131e-05   -2.8794335            0   -2.8794115   -1.1862473 
    3200 1.6745891e-05   -2.8795341            0   -2.8795174   -1.1857447 
    3250 6.7600713e-06   -2.8797504            0   -2.8797436   -1.1851768 
    3300 2.5404023e-05   -2.8799202            0   -2.8798949   -1.1853619 
    3350 1.4307979e-07   -2.8800767            0   -2.8800766   -1.1855388 
    3400 2.3771289e-05   -2.8802876            0   -2.8802639   -1.1853283 
    3450 1.5926609e-05   -2.8811779            0    -2.881162   -1.1832155 
    3500 0.00023918123   -2.8816592            0   -2.8814203   -1.1795992 
    3550 2.1477822e-05   -2.8818075            0    -2.881786   -1.1764183 
    3600 2.4171891e-06   -2.8818685            0   -2.8818661   -1.1752634 
    3650 5.1078051e-06   -2.8820201            0    -2.882015   -1.1735854 
    3700 2.8288283e-06   -2.8820776            0   -2.8820748   -1.1736177 
    3750 2.8261894e-05   -2.8821692            0    -2.882141   -1.1739042 
    3800 2.1722286e-05   -2.8823134            0   -2.8822917    -1.174473 
    3850 2.269858e-05   -2.8824364            0   -2.8824137    -1.174537 
    3900 1.6463034e-06   -2.8825758            0   -2.8825741   -1.1738041 
    3950 1.8888587e-05   -2.8827475            0   -2.8827287   -1.1730456 
    4000 7.7137595e-07   -2.8829271            0   -2.8829263   -1.1737585 
    4050 8.0218395e-06   -2.8831189            0   -2.8831108   -1.1748314 
    4100 2.1775628e-07   -2.8831738            0   -2.8831736   -1.1751807 
    4150 7.0972401e-06   -2.8832308            0   -2.8832237   -1.1756641 
    4200 4.1552084e-07   -2.8833365            0   -2.8833361   -1.1766505 
    4250 6.955018e-06   -2.8833891            0   -2.8833822   -1.1770815 
    4300 0.00016095054   -2.8835126            0   -2.8833519   -1.1780786 
    4350 6.2109296e-08   -2.8836037            0   -2.8836036   -1.1788493 
    4400 4.9552761e-05   -2.8838275            0    -2.883778   -1.1796751 
    4450 4.1572651e-06   -2.8840252            0    -2.884021   -1.1797244 
    4500 4.5094019e-05   -2.8841528            0   -2.8841078   -1.1793634 
    4550 1.5486277e-06   -2.8843566            0    -2.884355   -1.1786658 
    4600 3.124141e-06   -2.8845241            0    -2.884521   -1.1782676 
    4650 2.6550727e-06   -2.8847548            0   -2.8847521   -1.1761931 
    4700 4.1414628e-05   -2.8849662            0   -2.8849249   -1.1718684 
    4750 2.380964e-06   -2.8851283            0   -2.8851259   -1.1692959 
    4800 8.590119e-06   -2.8852449            0   -2.8852364   -1.1685065 
    4850 2.2696517e-05   -2.8854127            0     -2.88539    -1.168484 
    4900 2.5100677e-05   -2.8855573            0   -2.8855322   -1.1680468 
    4950 1.0901958e-05   -2.8857056            0   -2.8856947   -1.1667983 
    5000 1.7660672e-05   -2.8858561            0   -2.8858385   -1.1659289 
    5050 2.2115169e-05    -2.886002            0   -2.8859799   -1.1652871 
    5100 6.6278908e-05   -2.8861968            0   -2.8861306   -1.1648902 
    5150 6.0993884e-07   -2.8862934            0   -2.8862928   -1.1650736 
    5200 0.00020333351   -2.8864792            0   -2.8862761   -1.1684121 
    5250 0.00018260896   -2.8869006            0   -2.8867182   -1.1738451 
    5300 5.9589204e-06   -2.8870944            0   -2.8870884   -1.1742236 
    5350 3.9611705e-06   -2.8871855            0   -2.8871815   -1.1739438 
    5400 1.6390307e-05   -2.8872444            0   -2.8872281   -1.1738633 
    5450 1.0471949e-06   -2.8872779            0   -2.8872769    -1.173992 
    5500 3.189532e-07   -2.8873146            0   -2.8873143   -1.1745333 
    5550 8.5416909e-08   -2.8873521            0   -2.8873521   -1.1754741 
    5600 2.8826987e-06   -2.8873622            0   -2.8873594   -1.1757461 
    5650 1.4702624e-06   -2.8873706            0   -2.8873692   -1.1760765 
    5700 1.569283e-07    -2.887379            0   -2.8873788      -1.1765 
    5750 9.0040106e-07   -2.8873905            0   -2.8873896   -1.1767106 
    5800 1.076564e-06   -2.8873972            0   -2.8873961   -1.1770001 
    5850 1.1722255e-05   -2.8874127            0    -2.887401   -1.1774243 
    5900 6.6748066e-06   -2.8874365            0   -2.8874298   -1.1778224 
    5950 4.0946269e-07    -2.887452            0   -2.8874516   -1.1780297 
    6000 6.4175894e-06   -2.8875862            0   -2.8875798   -1.1784951 
    6050  2.32222e-06   -2.8878816            0   -2.8878793   -1.1754314 
    6100 4.8037437e-08   -2.8879173            0   -2.8879173   -1.1743701 
    6150 1.2097382e-06   -2.8879311            0   -2.8879299   -1.1736632 
    6200 5.6948854e-06   -2.8879415            0   -2.8879358   -1.1733347 
    6250 1.6901358e-06   -2.8879479            0   -2.8879462    -1.173324 
    6300 9.6454886e-08   -2.8879494            0   -2.8879493   -1.1732735 
    6350 4.8509801e-08   -2.8879504            0   -2.8879504   -1.1732669 
    6400 4.4545703e-07   -2.8879518            0   -2.8879514   -1.1732436 
    6450 1.2032088e-07   -2.8879532            0    -2.887953   -1.1732129 
    6500 1.2605568e-08   -2.8879538            0   -2.8879538   -1.1731965 
    6550 4.1040039e-10   -2.8879551            0   -2.8879551   -1.1731405 
    6600 7.9776654e-08   -2.8879555            0   -2.8879554   -1.1731158 
    6650 5.1675071e-08   -2.8879559            0   -2.8879559   -1.1730858 
    6700 2.1758232e-08   -2.8879563            0   -2.8879562    -1.173055 
    6750 2.2209691e-08   -2.8879565            0   -2.8879565   -1.1730317 
    6800 1.8884076e-08   -2.8879568            0   -2.8879568   -1.1729911 
    6850 7.0472036e-09   -2.8879572            0   -2.8879572   -1.1729351 
    6900 6.4326889e-09   -2.8879573            0   -2.8879573    -1.172905 
    6950 7.5488985e-09   -2.8879575            0   -2.8879575   -1.1728674 
    7000 4.8486872e-09   -2.8879576            0   -2.8879576   -1.1728448 
    7050 6.4279746e-09   -2.8879578            0   -2.8879577   -1.1727942 
    7100 1.2729822e-09   -2.8879578            0   -2.8879578   -1.1727679 
    7150 1.7002943e-09   -2.8879579            0   -2.8879579   -1.1727462 
    7200 1.2498153e-10    -2.887958            0    -2.887958   -1.1726894 
    7250 5.1498355e-08   -2.8879581            0   -2.8879581   -1.1726362 
    7300 5.292335e-09   -2.8879582            0   -2.8879581   -1.1726177 
    7350 2.8343246e-09   -2.8879582            0   -2.8879582   -1.1725957 
    7400 1.7979847e-09   -2.8879582            0   -2.8879582   -1.1725747 
    7450 1.4994133e-09   -2.8879582            0   -2.8879582   -1.1725599 
    7500 1.2793921e-09   -2.8879583            0   -2.8879583   -1.1725352 
    7550 5.737782e-10   -2.8879583            0   -2.8879583   -1.1725028 
    7600 5.5986883e-10   -2.8879583            0   -2.8879583   -1.1724865 
    7650 8.3377699e-10   -2.8879583            0   -2.8879583   -1.1724667 
    7700 1.676793e-09   -2.8879583            0   -2.8879583   -1.1724537 
    7750 3.7057732e-09   -2.8879583            0   -2.8879583   -1.1724393 
    7800 1.2469658e-10   -2.8879584            0   -2.8879584   -1.1724136 
    7850 4.2407869e-12   -2.8879584            0   -2.8879584    -1.172387 
    7900 1.9275374e-11   -2.8879584            0   -2.8879584   -1.1723671 
    7950 7.4412023e-10   -2.8879584            0   -2.8879584   -1.1723587 
    8000 2.342806e-10   -2.8879584            0   -2.8879584   -1.1723487 
    8050 1.4026755e-10   -2.8879584            0   -2.8879584   -1.1723382 
    8100 1.6705221e-10   -2.8879584            0   -2.8879584   -1.1723318 
    8150 1.1816748e-10   -2.8879584            0   -2.8879584    -1.172313 
    8200 1.139758e-10   -2.8879584            0   -2.8879584   -1.1723053 
    8250 6.2680955e-11   -2.8879584            0   -2.8879584    -1.172298 
    8300 6.669349e-11   -2.8879584            0   -2.8879584    -1.172292 
    8350 6.1206666e-10   -2.8879584            0   -2.8879584   -1.1722845 
    8400 8.0987905e-10   -2.8879584            0   -2.8879584   -1.1722751 
    8450 2.8169842e-12   -2.8879584            0   -2.8879584   -1.1722629 
    8500 1.1976624e-09   -2.8879584            0   -2.8879584   -1.1722508 
    8550 1.2769688e-10   -2.8879584            0   -2.8879584   -1.1722467 
    8600 6.9923774e-11   -2.8879584            0   -2.8879584   -1.1722418 
    8650 4.5160888e-11   -2.8879584            0   -2.8879584   -1.1722372 
    8700 3.8279812e-11   -2.8879584            0   -2.8879584   -1.1722341 
    8750 3.3467288e-11   -2.8879584            0   -2.8879584   -1.1722288 
    8800 1.5440356e-11   -2.8879584            0   -2.8879584   -1.1722219 
    8850 1.534376e-11   -2.8879584            0   -2.8879584   -1.1722185 
    8900 2.3131183e-11   -2.8879584            0   -2.8879584   -1.1722144 
    8950 4.6772726e-11   -2.8879584            0   -2.8879584   -1.1722117 
    9000 1.0577837e-10   -2.8879584            0   -2.8879584   -1.1722087 
    9050 3.6207287e-12   -2.8879584            0   -2.8879584   -1.1722035 
    9100 1.2802863e-13   -2.8879584            0   -2.8879584   -1.1721981 
    9150 5.8887842e-13   -2.8879584            0   -2.8879584   -1.1721941 
    9200 2.300678e-11   -2.8879584            0   -2.8879584   -1.1721924 
    9250 7.3278771e-12   -2.8879584            0   -2.8879584   -1.1721904 
    9300 4.4157433e-12   -2.8879584            0   -2.8879584   -1.1721883 
    9350 5.3075512e-12   -2.8879584            0   -2.8879584    -1.172187 
    9400 3.8604199e-12   -2.8879584            0   -2.8879584   -1.1721833 
    9450 3.7145253e-12   -2.8879584            0   -2.8879584   -1.1721818 
    9500 2.0563961e-12   -2.8879584            0   -2.8879584   -1.1721804 
    9550 2.1953054e-12   -2.8879584            0   -2.8879584   -1.1721792 
    9600 2.0292485e-11   -2.8879584            0   -2.8879584   -1.1721777 
    9650 2.7040181e-11   -2.8879584            0   -2.8879584   -1.1721759 
    9700 9.5405566e-14   -2.8879584            0   -2.8879584   -1.1721735 
    9750 4.0766333e-11   -2.8879584            0   -2.8879584   -1.1721712 
    9800 4.3804922e-12   -2.8879584            0   -2.8879584   -1.1721704 
    9850 2.4094174e-12   -2.8879584            0   -2.8879584   -1.1721695 
    9900 1.5618924e-12   -2.8879584            0   -2.8879584   -1.1721686 
    9950 1.3276948e-12   -2.8879584            0   -2.8879584    -1.172168 
   10000 1.1661354e-12   -2.8879584            0   -2.8879584    -1.172167 
   10050 5.4130138e-13   -2.8879584            0   -2.8879584   -1.1721656 
   10100 5.3930245e-13   -2.8879584            0   -2.8879584    -1.172165 
   10150 8.1475776e-13   -2.8879584            0   -2.8879584   -1.1721642 
   10200 1.6498249e-12   -2.8879584            0   -2.8879584   -1.1721637 
   10250 3.7458971e-12   -2.8879584            0   -2.8879584   -1.1721631 
   10300 1.285673e-13   -2.8879584            0   -2.8879584   -1.1721621 
   10350 4.5812377e-15   -2.8879584            0   -2.8879584   -1.1721611 
   10400 2.1117455e-14   -2.8879584            0   -2.8879584   -1.1721603 
   10450 8.2667409e-13   -2.8879584            0   -2.8879584     -1.17216 
   10500 2.6385234e-13   -2.8879584            0   -2.8879584   -1.1721596 
   10550 1.5919509e-13   -2.8879584            0   -2.8879584   -1.1721592 
   10600 1.9165062e-13   -2.8879584            0   -2.8879584    -1.172159 
   10650 1.3972041e-13   -2.8879584            0   -2.8879584   -1.1721583 
   10700 1.3469994e-13   -2.8879584            0   -2.8879584    -1.172158 
   10750 7.4707625e-14   -2.8879584            0   -2.8879584   -1.1721577 
   10800 7.9795578e-14   -2.8879584            0   -2.8879584   -1.1721575 
   10850 7.3860559e-13   -2.8879584            0   -2.8879584   -1.1721572 
   10900 9.8555453e-13   -2.8879584            0   -2.8879584   -1.1721569 
   10950 3.487218e-15   -2.8879584            0   -2.8879584   -1.1721564 
   11000 1.4915771e-12   -2.8879584            0   -2.8879584    -1.172156 
Loop time of 1.75996 on 1 procs for 10000 steps with 800 atoms

98.4% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
       -0.790781812776     -2.88795843023     -2.88795843023
  Force two-norm initial, final = 1905.47 9.60915e-05
  Force max component initial, final = 343.392 3.71774e-05
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 10000 10000

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5377     | 1.5377     | 1.5377     |   0.0 | 87.37
Neigh   | 0.012664   | 0.012664   | 0.012664   |   0.0 |  0.72
Comm    | 0.015656   | 0.015656   | 0.015656   |   0.0 |  0.89
Output  | 0.004186   | 0.004186   | 0.004186   |   0.0 |  0.24
Modify  | 0.02968    | 0.02968    | 0.02968    |   0.0 |  1.69
Other   |            | 0.16       |            |       |  9.09

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    311 ave 311 max 311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7009
Ave neighs/atom = 8.76125
Neighbor list builds = 66
Dangerous builds = 0
Total wall time: 0:00:01
